Verfahren und System zur Berechnung Molekularer Eigenschaften über Quantenautocodierer

Details

Veröffentlichungs-Nr.

EP4814808

Anmeldetag

20. Februar 2026

Veröffentlichung

30. September 2026

Rechtsraum

EP

IPC

G06N10/60, G06N3/0455

Abstract

A method and system for computation of molecular properties via quantum autoencoders is disclosed. The disclosure provides quantum machine learning-based method to compress molecular Hamiltonians and efficiently relevant property of a molecule given at a geometry, thereby significantly reducing resource requirements. The method disclosed leverages a quantum autoencoder which is trained using ground states corresponding to molecular geometries of the molecule and a classical optimizer. An n-quantum bit (qubit) transformed property operator of an n- qubit property operator is determined using the trained quantum autoencoder. Further, n-qubit transformed property operator is compressed by performing a series of Pauli term processing to obtain a m-qubit compressed property operator. Further, a relevant molecular property at the geometry is determined using a variational quantum eigen solver (VQE) or using compressed ground state. The present disclosure is used to determine any property of the molecule at a given geometry using a reduced resource requirement.

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Firma

Tata Consultancy Services Limited

Land

🇮🇳 Indien

Fachgebiete